| MgH_2的结构与热力学性质的第一性原理研究 |
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| 引用本文： | 柳福提,程晓洪,张淑华.MgH_2的结构与热力学性质的第一性原理研究[J].山东大学学报(自然科学版),2012(1):39-43,54. |
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| 作者姓名： | 柳福提 程晓洪 张淑华 |
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| 作者单位： | [1]宜宾学院计算物理四川省高校重点实验室,四川宜宾644000 [2]宜宾学院物理与电子工程学院,四川宜宾644000 [3]宜宾学院实验与教学资源管理中心,四川宜宾644000 |
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| 基金项目： | 基金项目：宜宾学院青年基金资助项目（201045） |
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| 摘 要： | 采用基于密度泛函的第一性原理方法计算了四角形MgH2的电子结构,通过准谐德拜模型研究了MgH2在压强为0～100 GPa,温度为0～600 K范围内的热力学性质。研究得到了MgH2零温零压下的平衡体积V、晶格常数、带隙,以及体弹模量B0、摩尔定压热容Cp,m、熵S、德拜温度Θ、体膨胀系数α随温度和压强的变化关系。
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| 关 键 词： | MgH2 第一性原理 热力学性质 准谐德拜模型 |
First principles study of structure and thermodynamic properties of MgH2 |
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| LIU Fu-ti,CHENG Xiao-hong,ZHANG Shu-hua.First principles study of structure and thermodynamic properties of MgH2[J].Journal of Shandong University(Natural Science Edition),2012(1):39-43,54. |
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| Authors: | LIU Fu-ti CHENG Xiao-hong ZHANG Shu-hua |
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| Institution: | 1.Computational Physics Key Laboratory of Sichuan Province of Yibin University,Yibin 644000,Sichuan,China; 2.School of Physics and Electronic Engineering of Yibin University,Yibin 644000,Sichuan,China; 3.Centre for Experimental and Teaching Resource Management of Yibin University,Yibin 644000,Sichuan,China) |
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| Abstract: | Based on the first principles electronic structure and thermodynamic properties of tetragonal MgH2 with pressures up 100 GPa and temperatures up to 600 K were studied with a quasi-harmonic Debye model.The volumes,equilibrium lattice parameter,energy gap were obtained,and the bulk modulus,heat capacity and entropy,Debye temperature and volume thermal expansion coefficient under different pressures and temperatures were successfully calculated. |
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| Keywords: | MgH2 first principles thermodynamic properties quasi-harmonic Debye model |
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